4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide

C30H34F3N5O3S — CID 3312341

About 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide

4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide (PubChem CID 3312341) has the molecular formula C30H34F3N5O3S and a molecular weight of 601.70 g/mol. Its IUPAC name is 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
• PubChem CID: 3312341
• Molecular Formula: C30H34F3N5O3S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.23
• IUPAC Name: 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
• SMILES: Cc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC(C)C)cc1
• InChI: InChI=1S/C30H34F3N5O3S/c1-20(2)17-38(28(41)22-9-7-21(3)8-10-22)18-26(39)35-29-34-24(19-42-29)16-27(40)37-13-11-36(12-14-37)25-6-4-5-23(15-25)30(31,32)33/h4-10,15,19-20H,11-14,16-18H2,1-3H3,(H,34,35,39)
• InChIKey: AXNWSAWYYQLNCY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

The IUPAC name of 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide (CID 3312341) is 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide.

What is the SMILES notation for 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

The canonical SMILES for 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide is Cc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC(C)C)cc1.

What is the InChIKey of 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

The InChIKey is AXNWSAWYYQLNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O3S/c1-20(2)17-38(28(41)22-9-7-21(3)8-10-22)18-26(39)35-29-34-24(19-42-29)16-27(40)37-13-11-36(12-14-37)25-6-4-5-23(15-25)30(31,32)33/h4-10,15,19-20H,11-14,16-18H2,1-3H3,(H,34,35,39).

What are the key properties of 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide has a molecular weight of 601.70 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 3312341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).